--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/04/07 20:06:31 469 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/04/07 21:42:19 474 @@ -88,9 +88,12 @@ void SimSetup::createSim( void ){ the_extendedsystem = new ExtendedSystem( simnfo ); the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); the_extendedsystem->setTargetPressure(the_globals->getTargetPressure()); + the_extendedsystem->setQmass(the_globals->getQmass()); + the_extendedsystem->setTauRelax(the_globals->getTauRelax()); } else if ( !strcasecmp( ensemble, "NVT") ) { the_extendedsystem = new ExtendedSystem( simnfo ); the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); + the_extendedsystem->setQmass(the_globals->getQmass()); } else if ( !strcasecmp( ensemble, "NVE") ) { } else { sprintf( painCave.errMsg,